ergo
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Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset. More...
Go to the source code of this file.
Classes | |
struct | basisset_shell_struct |
struct | basisset_atom_struct |
struct | basisset_info |
Macros | |
#define | MAX_NO_OF_ATOM_TYPES 100 |
#define | MAX_NO_OF_SHELLS_PER_ATOM 44 |
#define | MAX_NO_OF_CONTR 44 |
Functions | |
int | read_basisset_file (basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw) |
Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset.
#define MAX_NO_OF_ATOM_TYPES 100 |
#define MAX_NO_OF_CONTR 44 |
#define MAX_NO_OF_SHELLS_PER_ATOM 44 |
int read_basisset_file | ( | basisset_info & | result, |
const char * | fileName, | ||
int | dirc, | ||
const char * | dirv[], | ||
int | print_raw | ||
) |
References basisset_info::atoms, basisset_info::clear(), basisset_shell_struct::coeffList, basisset_shell_struct::contrCount, do_output(), basisset_shell_struct::exponentList, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, LOG_CAT_WARNING, MAX_NO_OF_ATOM_TYPES, MAX_NO_OF_CONTR, MAX_NO_OF_SHELLS_PER_ATOM, basisset_atom_struct::noOfShells, remove_zeros(), basisset_shell_struct::shell_ID, basisset_atom_struct::shells, and basisset_shell_struct::type.
Referenced by BasisInfoStruct::addBasisfuncsForMolecule(), get_energy(), and main().